{5-[(2,6-dichlorophenyl)carbamoyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 298449
• Molecular Formular: C13H9BCl2FNO3
• Molecular Mass: 327.9308632
• Monoisotopic Mass: 327.00365713
• SMILES: B(c1cc(ccc1F)C(=O)Nc1c(cccc1Cl)Cl)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)F)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H9BCl2FNO3/c15-9-2-1-3-10(16)12(9)18-13(19)7-4-5-11(17)8(6-7)14(20)21/h1-6,20-21H,(H,18,19)
• InChIKey: LELBCEXQBZVNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(2,6-dichlorophenyl)carbamoyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 5-[(2,6-dichlorophenyl)carbamoyl]-2-fluorophenylboronic acid
• Synonyms: 5-(2,6-Dichlorophenylcarbamoyl)-2-fluorobenzeneboronic acid; 5-(2,6-二氯苯基甲酰胺基)-2-氟苯硼酸

Database IDs

• MDL Number: MFCD20040122
• PubChem SID: 180683980
• PubChem CID: 73995592

CALCULATED PROPERTIES

• Acid pKa: 8.047816
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8699782
• LogD (pH = 7.4): 3.7834566
• Log P: 3.8712
• Molar Refractivity: 75.963 cm^3
• Polarizability: 29.711462 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%